Molecule

Deoxyapoaranotin

AlkaPlorer ID: AK079877

Synonym: None

IUPAC Name: [(1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl] acetate

Structure

SMILES: CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=CC=CC=C6N5C3=O)C(=O)N4[C@@H]21

InChI: InChI=1S/C20H16N2O5S2/c1-11(23)27-15-6-7-26-10-13-9-20-17(24)21-14-5-3-2-4-12(14)8-19(21,28-29-20)18(25)22(20)16(13)15/h2-7,10,15-16H,8-9H2,1H3/t15-,16-,19+,20+/m0/s1

InChIKey: NUWJPBORJRNCDP-XAMWDVODSA-N

Reference

Apoptosis-inducing effect of diketopiperazine disulfides produced by Aspergillus sp. KMD 901 isolated from marine sediment on HCT116 colon cancer cell lines

PubChem CID: 102266754

LOTUS: LTS0202768

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NPAtlas: NPA014102

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus sp. KMD 901	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 428.4910000000001

TPSA？: 76.14999999999999

MolLogP？: 2.3373

Number of H-Donors: 0

Number of H-Acceptors: 7

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi